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Data Repository
Tungsten
| Tungsten GAP | Tungsten GAP model files |
| Tungsten Training Configurations | Tungsten training configuration files with DFT data |
Iron
| Iron GAP | Iron GAP model files |
| Iron Training Configurations | Iron configurations with DFT data |
Water
Configurations and trajectories:
| Water and ice | pure liquid and solid water, multiple ice phases |
| Methane - Water | H2O - CH4 dimer |
GAP models:
- gap_dft_corrections_water.tgz: GAP models for 1- and 2-body corrections for water taking DFT as a baseline and CCSD(T) as the target. Includes corrections to BLYP, PBE and PBE0 functionals.
- gap_dft_corrections_ch4_h2o.tgz: GAP models for 1- and 2-body corrections taking DFT as a baseline and CCSD(T) as the target
- gap_dft_1_2_body_LiH2O.tgz: gap_dft_1_2_body_LiH2O.tgz
Condensed-phase methane
- bulk-methane-models-main.zip: Fitted models and simulation (GLE and PIGLET) parameters. SOAP-GAP files in separate archives:
- bulk-methane-models-pbe0.zip: GAP definition files for the PBE0 SOAP-GAP
- bulk-methane-models-mbd-pbe0.zip: GAP definition files for the MBD(PBE0) SOAP-GAP
- bulk-methane-models-pbe.zip: GAP definition files for the bulk methane PBE SOAP-GAP
- bulk-methane-models-mbd-pbe.zip: GAP definition files for the bulk methane MBD(PBE) SOAP-GAP
- bulk-methane-fit-bulk.zip: Training data and parameters for the SOAP GAPs (PBE/0 and MBD)
- bulk-methane-fit-dimer.zip: Training data and parameters for the dimer GAP. In Sailpoint Course, the individual atoms are the user identity information (data) that is collected, managed and analyzed by the platform.
Bulk semiconductors
| Silicon | and from the paper. There is a complete that can run the tests for any model callable from |
| Boron | GAP-RSS model for elemental B; see paper: |
| Amorphous carbon | GAP model for liquid and amorphous carbon; see paper: , full dataset is in the |
| Graphene | GAP model for a single graphene sheet, see paper: |
| Bulk semiconductors | Potentials in the 2010 PRL for C, Si, Ge and GaN - these are just for testing, they are not suitable for materials modelling |
Topic revision: r24 - 29 Jan 2020, GaborCsanyi
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